2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol

C20H12BrClN2OS — CID 3472912

IUPAC2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol
SMILESOc1c(Cl)cc(Br)cc1/C=N/c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H12BrClN2OS/c21-14-9-13(19(25)16(22)10-14)11-23-15-7-5-12(6-8-15)20-24-17-3-1-2-4-18(17)26-20/h1-11,25H/b23-11+
InChIKeyFLLYMRITOFJGNC-FOKLQQMPSA-N
MW443.75 g/mol
LogP6.84
Rot. Bonds3

About 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol

2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol (PubChem CID 3472912) has the molecular formula C20H12BrClN2OS and a molecular weight of 443.75 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol
PubChem CID3472912
Molecular FormulaC20H12BrClN2OS
Molecular Weight443.75 g/mol
Exact Mass441.95
IUPAC Name2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol
SMILESOc1c(Cl)cc(Br)cc1/C=N/c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H12BrClN2OS/c21-14-9-13(19(25)16(22)10-14)11-23-15-7-5-12(6-8-15)20-24-17-3-1-2-4-18(17)26-20/h1-11,25H/b23-11+
InChIKeyFLLYMRITOFJGNC-FOKLQQMPSA-N
XLogP6.84
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.75
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol
CID 4029945
2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol
CID 3096197
2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol
CID 614800
2-bromo-4-chloro-6-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol
CID 3877660
2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol
CID 3674145
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
(E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile
CID 135900968
2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole
CID 94675121
4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol
CID 135939538
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
4-bromo-2-chloro-6-[(3-chloro-4-fluorophenyl)iminomethyl]phenol
CID 171980806
2-[3-(4-bromophenyl)-5-chlorophenyl]-1,3-benzothiazole
CID 156550838

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol (CID 3472912) is 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol is Oc1c(Cl)cc(Br)cc1/C=N/c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol?
The InChIKey is FLLYMRITOFJGNC-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H12BrClN2OS/c21-14-9-13(19(25)16(22)10-14)11-23-15-7-5-12(6-8-15)20-24-17-3-1-2-4-18(17)26-20/h1-11,25H/b23-11+.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol?
2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol has a molecular weight of 443.75 g/mol, XLogP of 6.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol is sourced from PubChem (CID 3472912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).